from rdkit import RDConfig
from rdkit import Chem
import unittest, os.path
import sascorer
print(sascorer.__file__)


class TestCase(unittest.TestCase):
    def test1(self):
        with open('data/zim.100.txt') as f:
            testData = [x.strip().split('\t') for x in f]
        testData.pop(0)
        for row in testData:
            smi = row[0]
            m = Chem.MolFromSmiles(smi)
            tgt = float(row[2])
            val = sascorer.calculateScore(m)
            self.assertAlmostEqual(tgt, val, 3)


if __name__ == '__main__':
    import sys, getopt, re
    doLong = 0
    if len(sys.argv) > 1:
        args, extras = getopt.getopt(sys.argv[1:], 'l')
        for arg, val in args:
            if arg == '-l':
                doLong = 1
            sys.argv.remove('-l')
    if doLong:
        for methName in dir(TestCase):
            if re.match('_test', methName):
                newName = re.sub('_test', 'test', methName)
                exec('TestCase.%s = TestCase.%s' % (newName, methName))

    unittest.main()
